[Wien] Ghost band error in volume optimization of TiO2

[Peter Blaha]

Your structure is wrong. Such small RMTs are unphysical.
Mixed Ang and bohr ??

Am 27.07.2016 um 16:31 schrieb shamik chakrabarti:
> Dear wien2k users,
>
>                        I have tried to optimize the volume of TiO2
> (anatase) by starting with -10% to 10% with a difference of 5% of the
> initial volume. While in the first iteration itself ghost band error
> arises. I am attaching the TiO2 struct file & scf2up file herewith this
> mail. What could be the sources of error & what is the solution for it?
>
> Any response in this regard is highly appreciated.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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